Reaction Details  Report a problem with these data
Target
Cytochrome P450 3A4
Ligand
BDBM50557872
Substrate
n/a
Meas. Tech.
ChEMBL_2060408 (CHEMBL4715409)
IC50
>40000±n/a nM
Citation
 Yang, MG; Xiao, Z; Zhao, R; Tebben, AJ; Wang, B; Cherney, RJ; Batt, DG; Brown, GD; Cvijic, ME; Duncia, JV; Gallela, MA; Gardner, DS; Khandelwal, P; Malley, MF; Pang, J; Rose, AV; Santella, JB; Sarjeant, AA; Xu, S; Mathur, A; Mandlekar, S; Vuppugalla, R; Zhao, Q; Carter, PH Discovery of BMS-753426: A Potent Orally Bioavailable Antagonist of CC Chemokine Receptor 2. ACS Med Chem Lett 12:969-975 (2021) [PubMed]  Article
Target
Name:
Cytochrome P450 3A4
Synonyms:
Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:
Enzyme
Mol. Mass.:
57349.57
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM50557872
Synonyms:
CHEMBL4781426
Type:
Small organic molecule
Emp. Form.:
C25H33F3N6O2
Mol. Mass.:
506.5637
SMILES:
CC(=O)N[C@@H]1C[C@@H](CC[C@@H]1N1CC[C@H](Nc2ncnc3ccc(cc23)C(F)(F)F)C1=O)NC(C)(C)C |r|
Structure:
Search PDB for entries with ligand similarity: